About 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide
5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide (PubChem CID 24901684) has the molecular formula C27H20F2N4O4
and a molecular weight of 502.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide |
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| PubChem CID | 24901684 |
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| Molecular Formula | C27H20F2N4O4 |
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| Molecular Weight | 502.48 g/mol |
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| Exact Mass | 502.15 |
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| IUPAC Name | 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide |
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| SMILES | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(CCO)cc(-c2ccc(F)cc2)c1=O |
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| InChI | InChI=1S/C27H20F2N4O4/c28-17-3-1-16(2-4-17)20-14-33(11-12-34)15-21(25(20)35)27(36)32-18-5-6-24(22(29)13-18)37-23-8-10-31-26-19(23)7-9-30-26/h1-10,13-15,34H,11-12H2,(H,30,31)(H,32,36) |
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| InChIKey | QBTATHILVDSJQY-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 109.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.48 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide (CID 24901684) is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(CCO)cc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is QBTATHILVDSJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c28-17-3-1-16(2-4-17)20-14-33(11-12-34)15-21(25(20)35)27(36)32-18-5-6-24(22(29)13-18)37-23-8-10-31-26-19(23)7-9-30-26/h1-10,13-15,34H,11-12H2,(H,30,31)(H,32,36).
What are the key properties of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide?
5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 502.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(2-hydroxyethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 24901684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).